3-Ethylphenol

Base Information

• Chemical Name: 3-Ethylphenol
• CAS No.: 620-17-7
• Molecular Formula: C8H10O
• Molecular Weight: 122.167
• Hs Code.: 2907199090
• European Community (EC) Number: 210-627-3
• NSC Number: 8873
• UNII: 0G9ZK222JX
• DSSTox Substance ID: DTXSID0022480
• Wikipedia: 3-Ethylphenol
• Wikidata: Q4634135
• Metabolomics Workbench ID: 143110
• ChEMBL ID: CHEMBL58052
• Mol file: 620-17-7.mol

Synonyms:3-ethylphenol

Chemical Property of 3-Ethylphenol

Chemical Property:

• Appearance/Colour: clear brown liquid
• Vapor Pressure: 0.124mmHg at 25°C
• Melting Point: -4 °C
• Refractive Index: n20/D 1.533(lit.)
• Boiling Point: 211.7 °C at 760 mmHg
• PKA: pK1:10.07 (25°C)
• Flash Point: 94.4 °C
• PSA: 20.23000
• Density: 1.012 g/cm³
• LogP: 1.95460
• Storage Temp.: Inert atmosphere,Room Temperature
• Water Solubility.: Slightly soluble in water.
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 122.073164938
• Heavy Atom Count: 9
• Complexity: 80.6

Purity/Quality:

99% ^*data from raw suppliers

3-Ethylphenol >95.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn,C
• Statements: 20/21/22-36/37/38-34
• Safety Statements: 26-37/39-36/37-45-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Phenols
• Canonical SMILES: CCC1=CC(=CC=C1)O
• Uses: It is used as a photographic chemical intermediate and an intermediate for the cyan coupler of photographic paper. It has a wide application in fragrance industry.

Technology Process of 3-Ethylphenol

There total 52 articles about 3-Ethylphenol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.0%

3-Hydroxyacetophenone (121-71-1) → 3-ethylphenol (620-17-7)

Guidance literature:

With hydrogen; In para-xylene; at 80 ℃; for 24h; under 750.075 Torr; chemoselective reaction; Glovebox; Sealed tube;

DOI:10.1021/acs.inorgchem.1c01008

Reference yield: 93.0%

3-hydroxy phenylacetylene (10401-11-3) → 3-ethylphenol (620-17-7)

Guidance literature:

3-hydroxy phenylacetylene; With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; tricyclohexylphosphine; In 1,4-dioxane; at 20 ℃; for 0.25h; Inert atmosphere;

With formic acid; In 1,4-dioxane; at 80 ℃; chemoselective reaction; Inert atmosphere;

DOI:10.1021/ja2069246

Reference yield: 91.0%

3-ethylcyclohex-2-en-1-one (17299-34-2) → 3-ethylphenol (620-17-7)

Guidance literature:

With Pd⁽²⁺⁾*2C₂H₆OS*2BF₄^(1-)*6C₁₂H₆N₂O₄^(2-)*4Zr⁽⁴⁺⁾*4HO^(1-)*4O^(2-); oxygen; In dimethyl sulfoxide; at 100 ℃; for 44h; under 760.051 Torr; Sealed tube; Inert atmosphere;

DOI:10.1021/ja5018267

upstream raw materials:

4-chloro(ethylbenzene)

1-bromo-4-ethylbenzene

3-ethylanisole

1-bromo-2-ethylbenzene

Downstream raw materials:

3-ethyl-4-aminophenol

6'-ethyl-4'a-(4-ethyl-2-hydroxy-phenyl)-1',2',3',4',4'a,9'a-hexahydro-spiro[cyclohexane-1,9'-xanthene]

2-(3-ethyl-phenoxy)-propionic acid

5-ethyl-2-formylphenol

Refernces

• 1、 Kathe, Prasad M.,Berkefeld, Andreas,Fleischer, Ivana. "Nickel Hydride Catalyzed Cleavage of Allyl Ethers Induced by Isomerization". supporting information. p. 1629 - 1632. Retrieved 2021/02/09.
• 2、 Ticconi, Barbara,Capocasa, Giorgio,Cerrato, Andrea,Di Stefano, Stefano,Lapi, Andrea,Marincioni, Beatrice,Olivo, Giorgio,Lanzalunga, Osvaldo. "Insight into the chemoselective aromatic: Vs. side-chain hydroxylation of alkylaromatics with H2O2catalyzed by a non-heme imine-based iron complex". . p. 171 - 178. Retrieved 2021/01/28.